CID 16133970

Cdr1.ame(23-28)

Structural Information

Molecular Formula
C64H78N14O14S2
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@H](C(=O)N1)CO)NC(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)CC4=CNC5=CC=CC=C54)CC6=CN=CN6)CC7=CC=CC=C7)CCC(=O)N
InChI
InChI=1S/C64H78N14O14S2/c1-3-35(2)54-63(90)70-45(22-23-53(66)81)56(83)71-46(25-37-14-8-5-9-15-37)57(84)73-48(28-40-30-67-34-69-40)59(86)72-47(27-39-29-68-44-17-11-10-16-42(39)44)58(85)77-52(61(88)74-49(64(91)92)26-38-18-20-41(80)21-19-38)33-94-93-32-51(62(89)75-50(31-79)60(87)78-54)76-55(82)43(65)24-36-12-6-4-7-13-36/h4-21,29-30,34-35,43,45-52,54,68,79-80H,3,22-28,31-33,65H2,1-2H3,(H2,66,81)(H,67,69)(H,70,90)(H,71,83)(H,72,86)(H,73,84)(H,74,88)(H,75,89)(H,76,82)(H,77,85)(H,78,87)(H,91,92)/t35-,43-,45-,46-,47-,48-,49-,50-,51+,52-,54-/m0/s1
InChIKey
GQWNXKZRPOGBFR-VHSSKWHSSA-N
Compound name
(2S)-2-[[(4R,7S,10S,13S,16S,19S,22S,25S)-16-(3-amino-3-oxopropyl)-25-[[(2S)-2-amino-3-phenylpropanoyl]amino]-13-benzyl-19-[(2S)-butan-2-yl]-22-(hydroxymethyl)-10-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

1330.5264 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1331.5337 298.9
[M+Na]+ 1353.5156 306.6
[M-H]- 1329.5191 293.9
[M+NH4]+ 1348.5602 299.4
[M+K]+ 1369.4896 289.3
[M+H-H2O]+ 1313.5237 266.3
[M+HCOO]- 1375.5246 298.9
[M+CH3COO]- 1389.5403 300.4
[M+Na-2H]- 1351.5011 306.0
[M]+ 1330.5259 328.4
[M]- 1330.5269 328.4
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

patents stripe