CID 12305829

13567-07-2

Structural Information

Molecular Formula
C39H53N9O15S
SMILES
CCC(C)[C@H]1C(=O)NCC(=O)N[C@H]2CS(=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4CC(CN4C(=O)[C@@H](NC2=O)CC(=O)O)O)[C@@H](C)[C@@H](CO)O)C5=C(N3)C=C(C=C5)O
InChI
InChI=1S/C39H53N9O15S/c1-4-16(2)31-36(60)41-11-28(53)42-25-15-64(63)38-21(20-6-5-18(50)7-22(20)45-38)9-23(33(57)40-12-29(54)46-31)43-37(61)32(17(3)27(52)14-49)47-35(59)26-8-19(51)13-48(26)39(62)24(10-30(55)56)44-34(25)58/h5-7,16-17,19,23-27,31-32,45,49-52H,4,8-15H2,1-3H3,(H,40,57)(H,41,60)(H,42,53)(H,43,61)(H,44,58)(H,46,54)(H,47,59)(H,55,56)/t16?,17-,19?,23-,24-,25-,26-,27+,31-,32-,64?/m0/s1
InChIKey
IEQCUEXVAPAFMQ-PAGZTURKSA-N
Compound name
2-[(1R,4S,10S,13S,16S,34S)-34-butan-2-yl-13-[(2R,3S)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

39
References

1251
Patents

919.3382 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.34548 295.7
[M+Na]+ 942.32742 303.1
[M+NH4]+ 937.37202 300.1
[M+K]+ 958.30136 302.1
[M-H]- 918.33092 295.5
[M+Na-2H]- 940.31287 303.7
[M]+ 919.33765 299.0
[M]- 919.33875 299.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.