CID 155802034

[mdha-naccys7]mc-rr

Structural Information

Molecular Formula
C54H84N14O15S
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CSC[C@@H](C(=O)O)NC(=O)C)C)CCCN=C(N)N)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C54H84N14O15S/c1-28(24-29(2)41(83-8)25-34-14-10-9-11-15-34)18-19-35-30(3)44(71)66-38(50(77)78)20-21-42(70)68(7)40(27-84-26-39(51(79)80)62-33(6)69)49(76)61-32(5)46(73)65-37(17-13-23-60-54(57)58)48(75)67-43(52(81)82)31(4)45(72)64-36(47(74)63-35)16-12-22-59-53(55)56/h9-11,14-15,18-19,24,29-32,35-41,43H,12-13,16-17,20-23,25-27H2,1-8H3,(H,61,76)(H,62,69)(H,63,74)(H,64,72)(H,65,73)(H,66,71)(H,67,75)(H,77,78)(H,79,80)(H,81,82)(H4,55,56,59)(H4,57,58,60)/b19-18+,28-24+/t29-,30-,31-,32+,35-,36-,37-,38+,39-,40?,41-,43+/m0/s1
InChIKey
DNHZIEKBSAAFQR-KRMQMZFJSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1200.5961 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1201.6034 333.0
[M+Na]+ 1223.5853 329.1
[M-H]- 1199.5888 326.8
[M+NH4]+ 1218.6299 328.7
[M+K]+ 1239.5593 311.2
[M+H-H2O]+ 1183.5934 298.9
[M+HCOO]- 1245.5943 327.7
[M+CH3COO]- 1259.6100 328.9
[M+Na-2H]- 1221.5708 353.6
[M]+ 1200.5956 344.7
[M]- 1200.5966 344.7
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

No patent data available for this compound.