CID 86278235

Sulfomycin ii

Structural Information

Molecular Formula
C54H52N16O15S2
SMILES
CC/C=C\1/C2=NC(=C(O2)C)C(=O)NC(C3=NC(=CS3)C(=O)N/C(=C\C)/C4=NC(=C(O4)C)C(=O)NC(=C)C(=O)NC(=C)C5=NC(=CO5)C6=C(C=CC(=N6)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C7=NC(=CS7)C(=O)N[C@@H](C(=O)N1)[C@H](C)O)OC
InChI
InChI=1S/C54H52N16O15S2/c1-12-14-31-51-69-37(27(10)85-51)48(81)70-52(82-11)54-66-33(19-87-54)44(77)62-29(13-2)50-68-36(26(9)84-50)47(80)59-23(6)42(75)60-24(7)49-64-32(17-83-49)38-28(53-65-34(18-86-53)45(78)67-35(25(8)71)46(79)63-31)15-16-30(61-38)43(76)58-22(5)41(74)57-21(4)40(73)56-20(3)39(55)72/h13-19,25,35,52,71H,3-7,12H2,1-2,8-11H3,(H2,55,72)(H,56,73)(H,57,74)(H,58,76)(H,59,80)(H,60,75)(H,62,77)(H,63,79)(H,67,78)(H,70,81)/b29-13-,31-14-/t25-,35+,52?/m0/s1
InChIKey
YLAOQAUAEMFVRM-RCQRQMMJSA-N
Compound name
(14R,17Z,31Z)-N-[3-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]amino]-3-oxoprop-1-en-2-yl]-31-ethylidene-14-[(1S)-1-hydroxyethyl]-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-17-propylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

1228.324 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1229.3313 256.7
[M+Na]+ 1251.3132 263.3
[M-H]- 1227.3167 250.9
[M+NH4]+ 1246.3578 257.9
[M+K]+ 1267.2872 255.2
[M+H-H2O]+ 1211.3213 237.6
[M+HCOO]- 1273.3222 258.3
[M+CH3COO]- 1287.3379 260.6
[M+Na-2H]- 1249.2987 252.5
[M]+ 1228.3235 286.9
[M]- 1228.3245 286.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe